Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.113 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaFe(SO4)2 + MgSO4 |
Band Gap0.897 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 230.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 230.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 107.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 107.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 230.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 257.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 183.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 214.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 135.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 230.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 183.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 214.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 230.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 257.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 307.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 230.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 214.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 230.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 214.1 |
C (mp-66) | <1 1 0> | <1 0 -1> | 107.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 153.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 230.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 307.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 153.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 128.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 107.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 128.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 222.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 230.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 214.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 128.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 153.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 153.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 107.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 230.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 135.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 154.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 307.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-773411) | 0.3825 | 0.344 | 3 |
Fe2(SO4)3 (mp-554954) | 0.4376 | 0.317 | 3 |
V2(SO4)3 (mp-770389) | 0.4196 | 0.108 | 3 |
Cr2(SO4)3 (mp-770163) | 0.4390 | 0.011 | 3 |
Fe2(SO4)3 (mp-641416) | 0.4468 | 0.317 | 3 |
NaZr2(PO4)3 (mp-6475) | 0.1820 | 0.000 | 4 |
NaSn2(PO4)3 (mp-22163) | 0.1720 | 0.001 | 4 |
NaHf2(PO4)3 (mp-40161) | 0.1849 | 0.000 | 4 |
CaZr4(PO4)6 (mp-556440) | 0.1885 | 0.000 | 4 |
NaMo2(PO4)3 (mp-558161) | 0.1920 | 0.003 | 4 |
Cr5O12 (mp-773920) | 0.6683 | 0.000 | 2 |
Mo5O14 (mp-561240) | 0.7331 | 0.020 | 2 |
Mo4O11 (mp-565865) | 0.6752 | 0.026 | 2 |
V5O12 (mp-778252) | 0.6564 | 0.024 | 2 |
Cr3O8 (mp-557959) | 0.6793 | 0.048 | 2 |
NaMgFe(SO4)3 (mp-698654) | 0.1239 | 0.149 | 5 |
TiFe3Sn2(PO4)6 (mp-777557) | 0.1627 | 0.135 | 5 |
CaTiV(PO4)3 (mvc-9145) | 0.2037 | 0.000 | 5 |
CaTiMo(PO4)3 (mvc-9213) | 0.2049 | 0.000 | 5 |
CaTiP3WO12 (mvc-9220) | 0.2079 | 0.028 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4689 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.2830 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3227 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4516 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4514 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Mg_pv Fe_pv S O |
Final Energy/Atom-6.0292 eV |
Corrected Energy-243.3517 eV
-243.3517 eV = -217.0500 eV (uncorrected energy) - 20.8357 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)